Publications

• P. Reinholdt, E. R. Kjellgren, K. M. Ziems, S. Coriani, S. P. A. Sauer, J. Kongsted: Self-consistent Quantum Linear Response with a Polarizable Embedding environment, arXiv:2411.03852 (uploaded)
• K. M. Ziems, E. R. Kjellgren, S. P. A. Sauer, J. Kongsted, S. Coriani: Understanding and mitigating noise in molecular quantum linear response for spectroscopic properties on quantum computers, arXiv:2408.09308 (uploaded)
• E. R. Kjellgren, P. Reinholdt, K. M. Ziems, S. P. A. Sauer, S. Coriani, J. Kongsted: Divergences in classical and quantum linear response and equation of motion formulations, J. Chem. Phys. 161, 124112 (2024)
• T. Juncker von Buchwald, E. R. Kjellgren, K. M. Ziems, S. P. A. Sauer, J. Kongsted, S. Coriani: Reduced density matrix formulation of quantum linear response, J. Chem. Theory Comput. 20, 7093-7101 (2024)
• D. Nagy, P. Reinholdt, P. W. K. Jensen, E. R. Kjellgren, K. M. Ziems, A. Fitzpatrick, S. Knecht, J. Kongsted, S. Coriani, S. P. A. Sauer: Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators, J. Chem. Phys. A 128, 6305-6315 (2024)
• P. Reinholdt, E. R. Kjellgren, J. H. Fuglsbjerg, K. M. Ziems, S. Coriani, S. P. A. Sauer, J. Kongsted: Subspace methods for the simulation of molecular response properties on a quantum computer, J. Chem. Theory Comput. 20, 3729-3740 (2024)
• P. W. K. Jensen, E. R. Kjellgren, P. Reinholdt, K. M. Ziems, S. Coriani, J. Kongsted, S. P. A. Sauer: Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing, J. Chem. Theory Comput. 20, 3613-3625 (2024)
• K. M. Ziems, E. R. Kjellgren, P. Reinholdt, P. W. K. Jensen, S. P. A. Sauer, J. Kongsted, S. Coriani: Which options exist for NISQ-friendly linear response formulations?, J. Chem. Theory Comput. 20, 3551-3565 (2024)
• E. R. Kjellgren, P. Reinholdt, A. Fitzpatrick, W. N. Talarico, P. W. K. Jensen, S. P. A. Sauer, S. Coriani, S. Knecht, J. Kongsted: The variational quantum eigensolver self-consistent field method within a polarizable embedded framework, J. Chem. Phys. 160, 124114 (2024)